REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uz6_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPXXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2 V N 3.005 122.872 119.914 -0.078 0.000 2.446 2 V HA 0.266 4.415 4.120 0.048 0.000 0.276 2 V C -0.227 175.743 176.094 -0.206 0.000 1.030 2 V CA 0.713 62.933 62.300 -0.133 0.000 1.033 2 V CB 0.723 32.257 31.823 -0.483 0.000 0.993 2 V HN 0.119 nan 8.190 nan 0.000 0.477 3 K N 5.154 125.584 120.400 0.050 0.000 2.427 3 K HA 0.684 5.033 4.320 0.048 0.000 0.252 3 K C -1.252 175.487 176.600 0.232 0.000 0.931 3 K CA -0.596 55.762 56.287 0.119 0.000 0.793 3 K CB 2.277 34.831 32.500 0.088 0.000 1.211 3 K HN 0.496 nan 8.250 nan 0.000 0.426 4 L N 5.094 126.492 121.223 0.292 0.000 2.366 4 L HA 0.405 4.773 4.340 0.048 0.000 0.266 4 L C -1.019 175.935 176.870 0.140 0.000 1.010 4 L CA -0.631 54.340 54.840 0.218 0.000 0.879 4 L CB 0.694 42.906 42.059 0.255 0.000 1.228 4 L HN 0.418 nan 8.230 nan 0.000 0.439 5 L N 3.495 124.765 121.223 0.078 0.000 2.268 5 L HA 0.366 4.735 4.340 0.048 0.000 0.289 5 L C 0.275 177.180 176.870 0.058 0.000 1.064 5 L CA -0.274 54.605 54.840 0.065 0.000 0.824 5 L CB 0.737 42.820 42.059 0.040 0.000 1.202 5 L HN 0.556 nan 8.230 nan 0.000 0.433 6 E N 2.434 122.686 120.200 0.087 0.000 2.277 6 E HA 0.597 4.976 4.350 0.048 0.000 0.274 6 E C -0.402 176.256 176.600 0.096 0.000 1.022 6 E CA -0.398 56.074 56.400 0.120 0.000 0.853 6 E CB 1.948 31.750 29.700 0.171 0.000 1.086 6 E HN 0.677 nan 8.360 nan 0.000 0.397 7 S N -0.496 115.268 115.700 0.107 0.000 2.672 7 S HA 0.674 5.173 4.470 0.048 0.000 0.271 7 S C 0.483 175.115 174.600 0.053 0.000 1.171 7 S CA -0.315 57.923 58.200 0.063 0.000 0.817 7 S CB 1.446 64.672 63.200 0.045 0.000 1.150 7 S HN 0.846 nan 8.310 nan 0.000 0.478 8 G N -0.689 108.119 108.800 0.013 0.000 2.176 8 G HA2 0.062 4.051 3.960 0.048 0.000 0.232 8 G HA3 0.062 4.051 3.960 0.048 0.000 0.232 8 G C 0.717 175.582 174.900 -0.058 0.000 0.986 8 G CA 0.284 45.373 45.100 -0.018 0.000 0.643 8 G HN 1.513 nan 8.290 nan 0.000 0.522 9 G N -0.890 107.880 108.800 -0.050 0.000 2.553 9 G HA2 0.802 4.791 3.960 0.048 0.000 0.278 9 G HA3 0.802 4.791 3.960 0.048 0.000 0.278 9 G C 0.865 175.721 174.900 -0.073 0.000 1.349 9 G CA 1.142 46.200 45.100 -0.071 0.000 1.037 9 G HN 1.843 nan 8.290 nan 0.000 0.508 10 G N -1.787 106.966 108.800 -0.079 0.000 2.233 10 G HA2 0.271 4.260 3.960 0.048 0.000 0.162 10 G HA3 0.271 4.260 3.960 0.048 0.000 0.162 10 G C -1.328 173.526 174.900 -0.076 0.000 1.327 10 G CA -0.125 44.923 45.100 -0.087 0.000 1.187 10 G HN 1.214 nan 8.290 nan 0.000 0.479 11 L N 0.128 121.319 121.223 -0.053 0.000 2.346 11 L HA 0.918 5.287 4.340 0.048 0.000 0.274 11 L C -0.681 176.180 176.870 -0.015 0.000 1.007 11 L CA -1.051 53.776 54.840 -0.021 0.000 0.818 11 L CB 1.903 43.975 42.059 0.021 0.000 1.284 11 L HN 0.962 nan 8.230 nan 0.000 0.424 12 V N 3.359 123.268 119.914 -0.009 0.000 3.012 12 V HA 0.461 4.610 4.120 0.048 0.000 0.307 12 V C -0.966 175.129 176.094 0.002 0.000 1.166 12 V CA -0.498 61.791 62.300 -0.017 0.000 0.974 12 V CB 2.526 34.317 31.823 -0.054 0.000 1.040 12 V HN 0.872 nan 8.190 nan 0.000 0.428 13 Q N 5.010 124.810 119.800 -0.000 0.000 2.312 13 Q HA 0.461 4.829 4.340 0.048 0.000 0.236 13 Q C -2.507 173.490 176.000 -0.005 0.000 0.965 13 Q CA -1.437 54.370 55.803 0.008 0.000 0.894 13 Q CB 0.451 29.192 28.738 0.005 0.000 1.225 13 Q HN 0.503 nan 8.270 nan 0.000 0.478 14 P HA 0.052 nan 4.420 nan 0.000 0.266 14 P C 0.320 177.609 177.300 -0.018 0.000 1.195 14 P CA 1.097 64.194 63.100 -0.005 0.000 0.768 14 P CB 0.490 32.193 31.700 0.005 0.000 0.838 15 G N 1.227 110.009 108.800 -0.029 0.000 2.195 15 G HA2 -0.141 3.848 3.960 0.048 0.000 0.246 15 G HA3 -0.141 3.848 3.960 0.048 0.000 0.246 15 G C 0.583 175.450 174.900 -0.054 0.000 0.984 15 G CA -0.160 44.917 45.100 -0.037 0.000 0.633 15 G HN 0.895 nan 8.290 nan 0.000 0.525 16 G N -0.524 108.239 108.800 -0.061 0.000 2.557 16 G HA2 0.651 4.639 3.960 0.048 0.000 0.292 16 G HA3 0.651 4.639 3.960 0.048 0.000 0.292 16 G C -0.097 174.736 174.900 -0.111 0.000 1.237 16 G CA 0.614 45.670 45.100 -0.074 0.000 0.978 16 G HN 0.873 nan 8.290 nan 0.000 0.498 17 S N -1.167 114.462 115.700 -0.118 0.000 2.599 17 S HA 0.680 5.179 4.470 0.048 0.000 0.294 17 S C -0.731 173.773 174.600 -0.160 0.000 1.094 17 S CA -0.469 57.637 58.200 -0.157 0.000 0.931 17 S CB 2.061 65.177 63.200 -0.141 0.000 1.093 17 S HN 0.632 nan 8.310 nan 0.000 0.488 18 Q N 1.102 120.778 119.800 -0.206 0.000 2.353 18 Q HA 0.470 4.839 4.340 0.048 0.000 0.275 18 Q C -1.847 174.019 176.000 -0.223 0.000 1.029 18 Q CA -0.453 55.230 55.803 -0.199 0.000 0.848 18 Q CB 1.665 30.268 28.738 -0.224 0.000 1.390 18 Q HN 0.533 nan 8.270 nan 0.000 0.401 19 K N 3.871 124.168 120.400 -0.171 0.000 2.394 19 K HA 0.534 4.883 4.320 0.048 0.000 0.260 19 K C -1.200 175.337 176.600 -0.105 0.000 0.967 19 K CA -0.416 55.783 56.287 -0.146 0.000 0.855 19 K CB 0.714 33.148 32.500 -0.109 0.000 1.101 19 K HN 0.655 nan 8.250 nan 0.000 0.433 20 L N 2.188 123.318 121.223 -0.154 0.000 2.343 20 L HA 0.469 4.837 4.340 0.048 0.000 0.275 20 L C -0.126 176.836 176.870 0.154 0.000 1.056 20 L CA -0.789 54.001 54.840 -0.083 0.000 0.804 20 L CB 1.878 43.752 42.059 -0.308 0.000 1.203 20 L HN 0.592 nan 8.230 nan 0.000 0.440 21 S N 0.385 116.230 115.700 0.242 0.000 2.536 21 S HA 0.455 4.954 4.470 0.048 0.000 0.298 21 S C -1.127 173.615 174.600 0.236 0.000 1.083 21 S CA -0.554 57.801 58.200 0.258 0.000 0.995 21 S CB 2.029 65.349 63.200 0.199 0.000 1.058 21 S HN 0.693 nan 8.310 nan 0.000 0.488 22 c N 3.355 122.001 118.600 0.076 0.000 2.455 22 c HA 0.762 5.361 4.570 0.048 0.000 0.321 22 c C 0.221 174.211 174.090 -0.166 0.000 1.102 22 c CA -0.553 55.759 56.329 -0.028 0.000 1.413 22 c CB -1.276 41.136 42.510 -0.164 0.000 1.952 22 c HN 0.956 nan 8.230 nan 0.000 0.428 23 A N 4.915 127.661 122.820 -0.123 0.000 2.350 23 A HA 0.665 5.013 4.320 0.048 0.000 0.293 23 A C 0.552 178.035 177.584 -0.169 0.000 1.231 23 A CA 0.258 52.183 52.037 -0.187 0.000 0.883 23 A CB 0.152 19.086 19.000 -0.110 0.000 1.133 23 A HN 1.591 nan 8.150 nan 0.000 0.533 24 A N 3.021 125.651 122.820 -0.317 0.000 2.316 24 A HA 0.778 5.127 4.320 0.048 0.000 0.284 24 A C 0.516 177.937 177.584 -0.271 0.000 1.115 24 A CA 0.271 52.181 52.037 -0.211 0.000 0.812 24 A CB 0.363 19.218 19.000 -0.242 0.000 1.064 24 A HN 2.079 nan 8.150 nan 0.000 0.489 25 S N -0.176 115.434 115.700 -0.149 0.000 2.588 25 S HA 0.707 5.206 4.470 0.048 0.000 0.269 25 S C 0.327 174.923 174.600 -0.007 0.000 1.157 25 S CA 0.214 58.317 58.200 -0.161 0.000 0.824 25 S CB 1.005 64.157 63.200 -0.080 0.000 1.126 25 S HN 2.611 nan 8.310 nan 0.000 0.464 26 G N 0.064 108.860 108.800 -0.006 0.000 2.175 26 G HA2 -0.023 3.966 3.960 0.048 0.000 0.244 26 G HA3 -0.023 3.966 3.960 0.048 0.000 0.244 26 G C -0.187 174.866 174.900 0.255 0.000 0.982 26 G CA 0.630 45.800 45.100 0.117 0.000 0.641 26 G HN 2.063 nan 8.290 nan 0.000 0.527 27 F N -2.175 117.783 119.950 0.015 0.000 2.773 27 F HA 0.672 5.228 4.527 0.048 0.000 0.314 27 F C -0.825 175.058 175.800 0.138 0.000 1.160 27 F CA -1.605 56.431 58.000 0.060 0.000 0.920 27 F CB 0.567 39.563 39.000 -0.007 0.000 1.323 27 F HN -0.072 nan 8.300 nan 0.000 0.457 28 D N 1.796 122.383 120.400 0.311 0.000 2.498 28 D HA 0.043 4.712 4.640 0.048 0.000 0.229 28 D C 0.927 177.372 176.300 0.241 0.000 1.188 28 D CA -0.089 54.009 54.000 0.164 0.000 1.028 28 D CB -0.461 40.410 40.800 0.118 0.000 1.087 28 D HN 0.558 nan 8.370 nan 0.000 0.510 29 F N 2.403 122.194 119.950 -0.265 0.000 2.154 29 F HA -0.256 4.299 4.527 0.046 0.000 0.301 29 F C 1.974 177.811 175.800 0.062 0.000 1.087 29 F CA 1.423 59.327 58.000 -0.161 0.000 1.274 29 F CB -0.083 38.682 39.000 -0.391 0.000 1.009 29 F HN 0.207 nan 8.300 nan 0.000 0.485 30 S N -0.248 115.421 115.700 -0.052 0.000 2.547 30 S HA 0.016 4.515 4.470 0.048 0.000 0.235 30 S C 1.740 176.202 174.600 -0.231 0.000 0.980 30 S CA 0.774 58.880 58.200 -0.158 0.000 0.941 30 S CB -0.523 62.658 63.200 -0.031 0.000 0.763 30 S HN 0.581 nan 8.310 nan 0.000 0.532 31 G N -0.156 108.485 108.800 -0.264 0.000 3.690 31 G HA2 0.418 4.407 3.960 0.048 0.000 0.283 31 G HA3 0.418 4.407 3.960 0.048 0.000 0.283 31 G C -0.482 174.068 174.900 -0.583 0.000 1.057 31 G CA -0.202 44.651 45.100 -0.412 0.000 0.821 31 G HN 0.315 nan 8.290 nan 0.000 0.526 32 Y N -1.303 118.885 120.300 -0.186 0.000 2.499 32 Y HA 0.559 5.140 4.550 0.051 0.000 0.347 32 Y C -0.579 175.263 175.900 -0.096 0.000 0.987 32 Y CA -1.759 56.283 58.100 -0.096 0.000 1.044 32 Y CB 1.228 39.651 38.460 -0.060 0.000 1.245 32 Y HN 0.095 nan 8.280 nan 0.000 0.461 33 W N 4.008 125.316 121.300 0.013 0.000 2.190 33 W HA 0.487 5.175 4.660 0.046 0.000 0.330 33 W C -0.483 176.017 176.519 -0.031 0.000 1.299 33 W CA -0.224 57.108 57.345 -0.020 0.000 1.215 33 W CB 0.414 29.882 29.460 0.014 0.000 1.147 33 W HN 0.115 nan 8.180 nan 0.000 0.563 34 M N 2.149 121.825 119.600 0.127 0.000 2.530 34 M HA 0.456 4.965 4.480 0.048 0.000 0.307 34 M C -0.539 175.747 176.300 -0.023 0.000 1.161 34 M CA -0.966 54.336 55.300 0.004 0.000 0.903 34 M CB 1.962 34.533 32.600 -0.049 0.000 1.711 34 M HN 0.266 nan 8.290 nan 0.000 0.451 35 S N 0.487 116.088 115.700 -0.164 0.000 2.632 35 S HA 0.756 5.255 4.470 0.048 0.000 0.289 35 S C -1.823 172.534 174.600 -0.405 0.000 1.115 35 S CA -0.673 57.421 58.200 -0.176 0.000 0.889 35 S CB 1.789 64.976 63.200 -0.022 0.000 1.116 35 S HN 0.620 nan 8.310 nan 0.000 0.486 36 W N 0.846 122.008 121.300 -0.229 0.000 2.666 36 W HA 0.737 5.421 4.660 0.040 0.000 0.334 36 W C -1.011 175.368 176.519 -0.233 0.000 1.051 36 W CA -0.528 56.721 57.345 -0.159 0.000 1.224 36 W CB 1.428 30.859 29.460 -0.049 0.000 1.405 36 W HN 0.340 nan 8.180 nan 0.000 0.513 37 V N 3.264 123.275 119.914 0.161 0.000 2.888 37 V HA 0.620 4.768 4.120 0.048 0.000 0.309 37 V C -0.389 175.851 176.094 0.243 0.000 1.114 37 V CA -1.343 61.050 62.300 0.155 0.000 0.940 37 V CB 2.035 33.938 31.823 0.132 0.000 1.021 37 V HN 0.618 nan 8.190 nan 0.000 0.426 38 R N 2.776 123.331 120.500 0.093 0.000 2.888 38 R HA 0.857 5.226 4.340 0.048 0.000 0.266 38 R C -1.203 175.088 176.300 -0.015 0.000 1.020 38 R CA -0.939 55.069 56.100 -0.154 0.000 0.963 38 R CB 2.473 32.345 30.300 -0.713 0.000 1.197 38 R HN 0.650 nan 8.270 nan 0.000 0.481 39 Q N 1.581 121.332 119.800 -0.080 0.000 2.295 39 Q HA 0.487 4.855 4.340 0.048 0.000 0.259 39 Q C -1.525 174.450 176.000 -0.041 0.000 0.966 39 Q CA -0.544 55.273 55.803 0.024 0.000 0.763 39 Q CB 2.242 31.084 28.738 0.173 0.000 1.283 39 Q HN 0.850 nan 8.270 nan 0.000 0.445 40 A N 4.643 127.452 122.820 -0.018 0.000 2.351 40 A HA 0.575 4.924 4.320 0.048 0.000 0.257 40 A C -2.311 175.284 177.584 0.019 0.000 1.087 40 A CA -1.259 50.777 52.037 -0.002 0.000 0.798 40 A CB -0.111 18.899 19.000 0.017 0.000 1.033 40 A HN 0.609 nan 8.150 nan 0.000 0.488 41 P HA 0.157 nan 4.420 nan 0.000 0.258 41 P C 0.977 178.304 177.300 0.044 0.000 1.172 41 P CA 2.078 65.201 63.100 0.038 0.000 0.762 41 P CB 0.247 31.980 31.700 0.054 0.000 0.764 42 G N 2.071 110.897 108.800 0.043 0.000 2.175 42 G HA2 -0.306 3.683 3.960 0.048 0.000 0.265 42 G HA3 -0.306 3.683 3.960 0.048 0.000 0.265 42 G C 0.254 175.176 174.900 0.036 0.000 0.979 42 G CA 0.580 45.704 45.100 0.041 0.000 0.663 42 G HN 0.514 nan 8.290 nan 0.000 0.533 43 K N -0.775 119.647 120.400 0.037 0.000 2.400 43 K HA 0.716 5.065 4.320 0.048 0.000 0.249 43 K C 1.309 177.933 176.600 0.039 0.000 1.069 43 K CA -0.309 55.999 56.287 0.035 0.000 0.965 43 K CB 0.699 33.219 32.500 0.035 0.000 1.365 43 K HN 0.247 nan 8.250 nan 0.000 0.539 44 G N -0.026 108.798 108.800 0.040 0.000 2.630 44 G HA2 0.475 4.464 3.960 0.048 0.000 0.223 44 G HA3 0.475 4.464 3.960 0.048 0.000 0.223 44 G C -0.941 174.001 174.900 0.070 0.000 1.434 44 G CA -0.710 44.417 45.100 0.046 0.000 1.057 44 G HN 0.268 nan 8.290 nan 0.000 0.570 45 L N 0.014 121.289 121.223 0.086 0.000 2.329 45 L HA 0.500 4.869 4.340 0.048 0.000 0.279 45 L C -0.209 176.748 176.870 0.144 0.000 1.014 45 L CA -0.420 54.505 54.840 0.141 0.000 0.814 45 L CB 2.024 44.183 42.059 0.167 0.000 1.257 45 L HN 0.484 nan 8.230 nan 0.000 0.424 46 E N 2.283 122.573 120.200 0.151 0.000 2.218 46 E HA 0.136 4.515 4.350 0.048 0.000 0.263 46 E C -1.622 175.100 176.600 0.202 0.000 0.879 46 E CA -0.793 55.697 56.400 0.150 0.000 0.762 46 E CB 1.465 31.208 29.700 0.072 0.000 1.166 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 6.198 127.530 121.300 0.054 0.000 2.253 47 W HA 0.174 4.859 4.660 0.042 0.000 0.322 47 W C 0.089 176.623 176.519 0.025 0.000 1.342 47 W CA 0.098 57.473 57.345 0.050 0.000 1.218 47 W CB 0.464 29.951 29.460 0.045 0.000 1.205 47 W HN 0.657 nan 8.180 nan 0.000 0.551 48 I N 4.188 124.470 120.570 -0.481 0.000 2.685 48 I HA 0.380 4.579 4.170 0.048 0.000 0.251 48 I C 1.416 177.032 176.117 -0.835 0.000 1.102 48 I CA 0.834 61.840 61.300 -0.491 0.000 1.442 48 I CB -0.361 37.453 38.000 -0.310 0.000 1.194 48 I HN 0.540 nan 8.210 nan 0.000 0.448 49 G N 0.590 108.572 108.800 -1.364 0.000 2.322 49 G HA2 0.404 4.393 3.960 0.048 0.000 0.295 49 G HA3 0.404 4.393 3.960 0.048 0.000 0.295 49 G C -1.911 172.524 174.900 -0.775 0.000 1.369 49 G CA -0.596 43.666 45.100 -1.396 0.000 0.821 49 G HN 0.192 nan 8.290 nan 0.000 0.536 50 E N -1.109 118.929 120.200 -0.271 0.000 2.393 50 E HA 0.809 5.188 4.350 0.048 0.000 0.273 50 E C -1.058 175.580 176.600 0.062 0.000 0.918 50 E CA -0.973 55.489 56.400 0.102 0.000 0.773 50 E CB 2.867 32.862 29.700 0.492 0.000 1.275 50 E HN 0.712 nan 8.360 nan 0.000 0.451 51 I N 0.044 120.645 120.570 0.053 0.000 3.631 51 I HA 0.378 4.577 4.170 0.048 0.000 0.294 51 I C -2.244 173.608 176.117 -0.442 0.000 1.154 51 I CA -2.538 58.678 61.300 -0.140 0.000 1.092 51 I CB 2.524 40.476 38.000 -0.080 0.000 1.367 51 I HN 0.348 nan 8.210 nan 0.000 0.470 52 P HA -0.004 nan 4.420 nan 0.000 0.217 52 P C -0.162 176.973 177.300 -0.276 0.000 1.154 52 P CA 1.079 63.940 63.100 -0.397 0.000 0.841 52 P CB 0.016 31.526 31.700 -0.317 0.000 0.790 53 D N -2.419 117.833 120.400 -0.246 0.000 2.368 53 D HA 0.095 4.764 4.640 0.048 0.000 0.218 53 D C 0.113 176.338 176.300 -0.125 0.000 1.112 53 D CA -0.152 53.758 54.000 -0.149 0.000 0.834 53 D CB -0.548 40.185 40.800 -0.112 0.000 0.953 53 D HN -0.152 nan 8.370 nan 0.000 0.505 54 S N -1.283 114.316 115.700 -0.169 0.000 3.228 54 S HA -0.249 4.250 4.470 0.048 0.000 0.282 54 S C 1.330 175.876 174.600 -0.089 0.000 1.286 54 S CA 0.980 59.113 58.200 -0.112 0.000 1.066 54 S CB -2.232 60.947 63.200 -0.036 0.000 1.277 54 S HN 0.612 nan 8.310 nan 0.000 0.661 55 S N -0.737 114.896 115.700 -0.112 0.000 2.527 55 S HA 0.222 4.721 4.470 0.048 0.000 0.222 55 S C 0.588 175.158 174.600 -0.051 0.000 0.985 55 S CA 0.482 58.644 58.200 -0.063 0.000 0.921 55 S CB 0.181 63.348 63.200 -0.054 0.000 0.772 55 S HN 0.476 nan 8.310 nan 0.000 0.529 56 T N 2.447 116.935 114.554 -0.110 0.000 2.890 56 T HA 0.621 5.000 4.350 0.048 0.000 0.295 56 T C -0.893 173.760 174.700 -0.078 0.000 0.993 56 T CA -0.456 61.614 62.100 -0.050 0.000 0.979 56 T CB 1.176 70.045 68.868 0.001 0.000 0.967 56 T HN 0.231 nan 8.240 nan 0.000 0.441 57 I N 3.740 124.312 120.570 0.003 0.000 2.468 57 I HA 0.427 4.626 4.170 0.048 0.000 0.285 57 I C -0.582 175.501 176.117 -0.057 0.000 1.039 57 I CA -0.962 60.302 61.300 -0.060 0.000 1.074 57 I CB 1.664 39.647 38.000 -0.029 0.000 1.228 57 I HN 0.412 nan 8.210 nan 0.000 0.436 58 N N 5.437 124.079 118.700 -0.096 0.000 2.361 58 N HA 0.567 5.336 4.740 0.048 0.000 0.302 58 N C -1.372 173.977 175.510 -0.269 0.000 1.074 58 N CA -0.487 52.589 53.050 0.044 0.000 0.850 58 N CB 2.335 41.022 38.487 0.333 0.000 1.228 58 N HN 0.370 nan 8.380 nan 0.000 0.491 59 Y N -0.558 119.841 120.300 0.165 0.000 2.570 59 Y HA 0.287 4.865 4.550 0.047 0.000 0.345 59 Y C 0.704 176.726 175.900 0.203 0.000 1.014 59 Y CA -0.729 57.391 58.100 0.033 0.000 1.063 59 Y CB 1.412 39.888 38.460 0.028 0.000 1.272 59 Y HN 0.253 nan 8.280 nan 0.000 0.477 60 T N 4.514 119.247 114.554 0.297 0.000 2.888 60 T HA 0.043 4.422 4.350 0.048 0.000 0.301 60 T C -1.729 173.096 174.700 0.207 0.000 1.001 60 T CA -0.775 61.510 62.100 0.308 0.000 1.147 60 T CB 0.672 69.674 68.868 0.223 0.000 0.931 60 T HN 0.435 nan 8.240 nan 0.000 0.541 61 P HA -0.145 nan 4.420 nan 0.000 0.216 61 P C 1.691 179.041 177.300 0.084 0.000 1.150 61 P CA 1.005 64.180 63.100 0.126 0.000 0.843 61 P CB -0.019 31.744 31.700 0.106 0.000 0.787 62 S N -1.523 114.223 115.700 0.076 0.000 2.447 62 S HA -0.060 4.439 4.470 0.048 0.000 0.233 62 S C 1.529 176.162 174.600 0.056 0.000 1.006 62 S CA 0.947 59.182 58.200 0.059 0.000 0.957 62 S CB -0.894 62.340 63.200 0.056 0.000 0.773 62 S HN -0.034 nan 8.310 nan 0.000 0.507 63 L N 0.804 122.047 121.223 0.034 0.000 2.616 63 L HA 0.407 4.776 4.340 0.048 0.000 0.229 63 L C 2.100 178.987 176.870 0.029 0.000 1.110 63 L CA 0.624 55.486 54.840 0.037 0.000 0.884 63 L CB -1.010 40.883 42.059 -0.278 0.000 1.115 63 L HN 0.303 nan 8.230 nan 0.000 0.481 64 K N 1.197 121.565 120.400 -0.054 0.000 2.113 64 K HA -0.209 4.140 4.320 0.048 0.000 0.208 64 K C 1.169 177.593 176.600 -0.293 0.000 1.047 64 K CA 1.887 57.999 56.287 -0.290 0.000 0.928 64 K CB -0.058 32.384 32.500 -0.096 0.000 0.716 64 K HN 0.114 nan 8.250 nan 0.000 0.446 65 D N -0.783 119.553 120.400 -0.107 0.000 2.354 65 D HA 0.072 4.741 4.640 0.048 0.000 0.209 65 D C 1.179 177.444 176.300 -0.058 0.000 1.015 65 D CA 0.616 54.567 54.000 -0.082 0.000 0.867 65 D CB 0.360 41.137 40.800 -0.038 0.000 0.933 65 D HN 0.260 nan 8.370 nan 0.000 0.520 66 K N -0.896 119.514 120.400 0.015 0.000 2.244 66 K HA 0.148 4.497 4.320 0.048 0.000 0.200 66 K C -0.171 176.349 176.600 -0.133 0.000 1.052 66 K CA 0.308 56.584 56.287 -0.018 0.000 0.980 66 K CB 0.596 33.159 32.500 0.104 0.000 0.838 66 K HN -0.021 nan 8.250 nan 0.000 0.481 67 F N 0.863 120.718 119.950 -0.159 0.000 2.443 67 F HA 0.427 4.982 4.527 0.046 0.000 0.335 67 F C -0.092 175.633 175.800 -0.126 0.000 1.104 67 F CA -0.892 57.038 58.000 -0.117 0.000 1.013 67 F CB 1.151 40.131 39.000 -0.032 0.000 1.136 67 F HN -0.226 nan 8.300 nan 0.000 0.470 68 I N 4.840 125.481 120.570 0.117 0.000 2.410 68 I HA 0.368 4.567 4.170 0.048 0.000 0.286 68 I C -0.716 175.550 176.117 0.247 0.000 1.009 68 I CA -0.446 60.963 61.300 0.182 0.000 1.111 68 I CB 1.501 39.534 38.000 0.055 0.000 1.262 68 I HN 0.407 nan 8.210 nan 0.000 0.443 69 I N 6.034 126.833 120.570 0.382 0.000 2.365 69 I HA 0.364 4.563 4.170 0.048 0.000 0.291 69 I C 0.376 176.641 176.117 0.246 0.000 1.004 69 I CA 0.152 61.623 61.300 0.285 0.000 1.311 69 I CB 1.392 39.514 38.000 0.203 0.000 1.401 69 I HN 0.647 nan 8.210 nan 0.000 0.491 70 S N 6.737 122.611 115.700 0.290 0.000 2.685 70 S HA 0.815 5.314 4.470 0.048 0.000 0.282 70 S C -0.882 173.927 174.600 0.349 0.000 1.159 70 S CA -0.970 57.389 58.200 0.266 0.000 0.833 70 S CB 2.840 66.178 63.200 0.230 0.000 1.151 70 S HN 0.761 nan 8.310 nan 0.000 0.485 71 R N 0.384 121.068 120.500 0.307 0.000 2.710 71 R HA 0.494 4.863 4.340 0.048 0.000 0.270 71 R C -2.478 174.001 176.300 0.297 0.000 1.021 71 R CA -0.444 55.838 56.100 0.304 0.000 0.889 71 R CB 1.559 32.022 30.300 0.272 0.000 1.243 71 R HN 0.745 nan 8.270 nan 0.000 0.464 72 D N 1.745 122.309 120.400 0.273 0.000 2.420 72 D HA 0.234 4.903 4.640 0.048 0.000 0.255 72 D C -0.286 176.112 176.300 0.163 0.000 1.185 72 D CA -0.437 53.692 54.000 0.215 0.000 0.904 72 D CB 1.107 42.064 40.800 0.262 0.000 1.102 72 D HN 0.491 nan 8.370 nan 0.000 0.534 73 N N 2.007 120.833 118.700 0.210 0.000 2.166 73 N HA -0.131 4.638 4.740 0.048 0.000 0.186 73 N C 1.766 177.346 175.510 0.117 0.000 1.019 73 N CA 1.325 54.530 53.050 0.259 0.000 0.856 73 N CB -0.089 38.494 38.487 0.160 0.000 0.993 73 N HN 0.527 nan 8.380 nan 0.000 0.426 74 A N 0.829 123.687 122.820 0.062 0.000 1.978 74 A HA -0.119 4.230 4.320 0.048 0.000 0.220 74 A C 1.829 179.404 177.584 -0.015 0.000 1.170 74 A CA 1.377 53.427 52.037 0.021 0.000 0.636 74 A CB -0.225 18.788 19.000 0.022 0.000 0.810 74 A HN 0.245 nan 8.150 nan 0.000 0.448 75 K N -0.546 119.837 120.400 -0.030 0.000 2.374 75 K HA 0.063 4.412 4.320 0.048 0.000 0.196 75 K C -0.364 176.100 176.600 -0.227 0.000 1.023 75 K CA 0.032 56.270 56.287 -0.082 0.000 1.103 75 K CB 0.157 32.644 32.500 -0.021 0.000 0.848 75 K HN 0.415 nan 8.250 nan 0.000 0.528 76 N N 1.908 120.417 118.700 -0.317 0.000 2.714 76 N HA -0.138 4.631 4.740 0.048 0.000 0.252 76 N C -1.092 173.706 175.510 -1.188 0.000 1.014 76 N CA 1.276 53.860 53.050 -0.778 0.000 0.735 76 N CB -1.250 36.931 38.487 -0.510 0.000 0.924 76 N HN 0.145 nan 8.380 nan 0.000 0.540 77 T N 0.480 114.448 114.554 -0.977 0.000 2.886 77 T HA 0.609 4.988 4.350 0.048 0.000 0.292 77 T C -0.190 174.120 174.700 -0.650 0.000 1.012 77 T CA -0.654 60.995 62.100 -0.752 0.000 0.982 77 T CB 2.486 71.051 68.868 -0.505 0.000 1.018 77 T HN 0.214 nan 8.240 nan 0.000 0.451 78 L N 3.106 124.014 121.223 -0.524 0.000 2.346 78 L HA 0.783 5.152 4.340 0.048 0.000 0.274 78 L C -1.926 174.827 176.870 -0.195 0.000 1.007 78 L CA -0.523 54.204 54.840 -0.188 0.000 0.818 78 L CB 1.038 43.105 42.059 0.013 0.000 1.284 78 L HN 0.612 nan 8.230 nan 0.000 0.424 79 Y N 4.497 125.060 120.300 0.438 0.000 2.499 79 Y HA 0.693 5.272 4.550 0.048 0.000 0.347 79 Y C -0.911 175.162 175.900 0.289 0.000 0.987 79 Y CA -0.898 57.412 58.100 0.349 0.000 1.044 79 Y CB 2.017 40.564 38.460 0.145 0.000 1.245 79 Y HN 0.543 nan 8.280 nan 0.000 0.461 80 L N 3.165 124.363 121.223 -0.042 0.000 2.372 80 L HA 0.566 4.934 4.340 0.048 0.000 0.274 80 L C -0.943 175.761 176.870 -0.278 0.000 0.988 80 L CA -0.652 53.917 54.840 -0.453 0.000 0.833 80 L CB 1.474 42.677 42.059 -1.427 0.000 1.236 80 L HN 0.704 nan 8.230 nan 0.000 0.410 81 Q N 3.585 123.295 119.800 -0.151 0.000 2.245 81 Q HA 0.849 5.218 4.340 0.048 0.000 0.256 81 Q C -1.646 174.176 176.000 -0.297 0.000 0.942 81 Q CA -0.301 55.391 55.803 -0.186 0.000 0.896 81 Q CB 1.868 30.539 28.738 -0.113 0.000 1.272 81 Q HN 0.648 nan 8.270 nan 0.000 0.442 82 V N 3.204 123.050 119.914 -0.113 0.000 3.121 82 V HA 0.637 4.786 4.120 0.048 0.000 0.263 82 V C -1.860 174.217 176.094 -0.029 0.000 1.795 82 V CA -0.264 61.978 62.300 -0.096 0.000 0.979 82 V CB 2.130 33.872 31.823 -0.136 0.000 1.335 82 V HN 1.056 nan 8.190 nan 0.000 0.462 83 R N 1.403 121.910 120.500 0.012 0.000 2.810 83 R HA 0.676 5.045 4.340 0.048 0.000 0.266 83 R C 0.903 177.235 176.300 0.054 0.000 1.061 83 R CA 0.210 56.328 56.100 0.030 0.000 0.943 83 R CB 1.069 31.389 30.300 0.032 0.000 1.237 83 R HN 0.687 nan 8.270 nan 0.000 0.459 84 S N -0.580 115.151 115.700 0.052 0.000 2.387 84 S HA -0.222 4.277 4.470 0.048 0.000 0.230 84 S C 1.242 175.888 174.600 0.076 0.000 1.035 84 S CA 1.974 60.211 58.200 0.063 0.000 1.014 84 S CB -0.462 62.770 63.200 0.053 0.000 0.836 84 S HN 0.686 nan 8.310 nan 0.000 0.466 85 E N -0.273 119.974 120.200 0.077 0.000 2.409 85 E HA -0.119 4.260 4.350 0.048 0.000 0.198 85 E C 0.615 177.287 176.600 0.119 0.000 1.024 85 E CA 1.088 57.540 56.400 0.086 0.000 0.861 85 E CB -0.274 29.473 29.700 0.078 0.000 0.788 85 E HN 0.535 nan 8.360 nan 0.000 0.521 86 D N 1.304 121.794 120.400 0.151 0.000 2.340 86 D HA -0.004 4.665 4.640 0.048 0.000 0.220 86 D C -0.025 176.434 176.300 0.265 0.000 1.039 86 D CA 0.365 54.515 54.000 0.249 0.000 0.866 86 D CB 0.196 41.149 40.800 0.256 0.000 0.913 86 D HN 0.037 nan 8.370 nan 0.000 0.523 87 T N 1.651 116.303 114.554 0.163 0.000 2.793 87 T HA 0.376 4.755 4.350 0.048 0.000 0.289 87 T C 0.193 174.960 174.700 0.112 0.000 0.956 87 T CA 0.145 62.328 62.100 0.138 0.000 1.177 87 T CB 0.547 69.471 68.868 0.092 0.000 0.897 87 T HN 0.159 nan 8.240 nan 0.000 0.533 88 A N 3.503 126.402 122.820 0.132 0.000 2.567 88 A HA 0.584 4.933 4.320 0.048 0.000 0.291 88 A C -1.620 175.953 177.584 -0.018 0.000 1.048 88 A CA -0.925 51.092 52.037 -0.033 0.000 0.661 88 A CB 0.718 19.543 19.000 -0.292 0.000 1.288 88 A HN 0.655 nan 8.150 nan 0.000 0.424 89 L N 1.074 122.213 121.223 -0.141 0.000 2.319 89 L HA 0.646 5.014 4.340 0.048 0.000 0.280 89 L C -1.444 175.217 176.870 -0.348 0.000 1.099 89 L CA 0.130 54.858 54.840 -0.188 0.000 0.828 89 L CB -0.090 41.807 42.059 -0.270 0.000 1.150 89 L HN 0.504 nan 8.230 nan 0.000 0.442 90 Y N 5.201 125.405 120.300 -0.160 0.000 2.342 90 Y HA 0.445 5.028 4.550 0.056 0.000 0.338 90 Y C -0.771 175.162 175.900 0.055 0.000 0.965 90 Y CA -0.240 57.871 58.100 0.019 0.000 1.159 90 Y CB 0.854 39.373 38.460 0.099 0.000 1.157 90 Y HN 0.449 nan 8.280 nan 0.000 0.486 91 Y N 2.023 122.534 120.300 0.351 0.000 2.361 91 Y HA 0.486 5.032 4.550 -0.007 0.000 0.332 91 Y C 0.443 176.386 175.900 0.071 0.000 1.101 91 Y CA -1.350 56.883 58.100 0.221 0.000 1.137 91 Y CB 1.001 39.597 38.460 0.227 0.000 1.207 91 Y HN 0.664 nan 8.280 nan 0.000 0.463 92 c N 0.869 119.422 118.600 -0.080 0.000 2.366 92 c HA 1.000 5.599 4.570 0.048 0.000 0.345 92 c C -0.015 173.809 174.090 -0.443 0.000 1.209 92 c CA -0.825 55.125 56.329 -0.632 0.000 2.050 92 c CB 0.046 41.943 42.510 -1.021 0.000 2.359 92 c HN 1.001 nan 8.230 nan 0.000 0.527 93 A N 3.152 125.646 122.820 -0.544 0.000 2.486 93 A HA 0.807 5.156 4.320 0.048 0.000 0.300 93 A C -0.593 176.811 177.584 -0.299 0.000 1.048 93 A CA -0.596 51.109 52.037 -0.555 0.000 0.696 93 A CB 1.175 19.482 19.000 -1.155 0.000 1.278 93 A HN 1.021 nan 8.150 nan 0.000 0.405 94 R N 2.084 122.480 120.500 -0.173 0.000 2.297 94 R HA 0.249 4.618 4.340 0.048 0.000 0.308 94 R C -0.705 175.572 176.300 -0.038 0.000 1.029 94 R CA -0.091 55.949 56.100 -0.101 0.000 0.929 94 R CB 0.391 30.553 30.300 -0.230 0.000 1.046 94 R HN 0.839 nan 8.270 nan 0.000 0.461 95 E N 2.151 122.390 120.200 0.065 0.000 2.173 95 E HA -0.195 4.184 4.350 0.048 0.000 0.160 95 E C -0.355 176.301 176.600 0.093 0.000 1.581 95 E CA 1.330 57.810 56.400 0.133 0.000 0.618 95 E CB -0.989 28.853 29.700 0.237 0.000 1.049 95 E HN 0.769 nan 8.360 nan 0.000 0.311 96 T N -2.124 112.463 114.554 0.055 0.000 2.926 96 T HA 0.394 4.773 4.350 0.048 0.000 0.307 96 T C 1.223 175.953 174.700 0.050 0.000 1.059 96 T CA -0.068 62.078 62.100 0.076 0.000 1.122 96 T CB 1.750 70.667 68.868 0.080 0.000 0.972 96 T HN 0.770 nan 8.240 nan 0.000 0.545 97 G N 0.996 109.838 108.800 0.070 0.000 2.256 97 G HA2 -0.064 3.925 3.960 0.048 0.000 0.272 97 G HA3 -0.064 3.925 3.960 0.048 0.000 0.272 97 G C 0.081 174.983 174.900 0.003 0.000 1.076 97 G CA 0.065 45.175 45.100 0.017 0.000 0.882 97 G HN 1.150 nan 8.290 nan 0.000 0.497 98 T N -1.922 112.647 114.554 0.026 0.000 2.840 98 T HA 0.479 4.858 4.350 0.048 0.000 0.317 98 T C 1.348 176.029 174.700 -0.033 0.000 1.401 98 T CA 0.025 62.136 62.100 0.019 0.000 1.028 98 T CB 0.954 69.890 68.868 0.115 0.000 1.317 98 T HN 0.617 nan 8.240 nan 0.000 0.495 99 R N 0.801 121.198 120.500 -0.172 0.000 2.159 99 R HA 0.015 4.384 4.340 0.048 0.000 0.237 99 R C 0.891 177.005 176.300 -0.311 0.000 1.131 99 R CA 1.918 57.842 56.100 -0.293 0.000 0.982 99 R CB -0.773 29.269 30.300 -0.431 0.000 0.868 99 R HN 0.463 nan 8.270 nan 0.000 0.453 100 F N 1.532 121.479 119.950 -0.004 0.000 2.769 100 F HA 0.161 4.715 4.527 0.046 0.000 0.304 100 F C 0.526 176.289 175.800 -0.061 0.000 1.158 100 F CA -0.826 57.134 58.000 -0.068 0.000 1.398 100 F CB -0.523 38.429 39.000 -0.078 0.000 1.094 100 F HN 0.046 nan 8.300 nan 0.000 0.553 101 D N 0.893 121.376 120.400 0.138 0.000 2.434 101 D HA -0.092 4.577 4.640 0.048 0.000 0.252 101 D C -1.173 175.269 176.300 0.237 0.000 1.185 101 D CA 0.735 54.837 54.000 0.169 0.000 0.886 101 D CB 0.352 41.252 40.800 0.167 0.000 1.148 101 D HN 0.231 nan 8.370 nan 0.000 0.483 102 Y N 3.761 124.109 120.300 0.079 0.000 2.441 102 Y HA 0.347 4.933 4.550 0.060 0.000 0.334 102 Y C -1.828 174.154 175.900 0.137 0.000 1.061 102 Y CA -1.012 57.147 58.100 0.098 0.000 1.032 102 Y CB 0.900 39.306 38.460 -0.090 0.000 1.266 102 Y HN 0.271 nan 8.280 nan 0.000 0.441 103 W N 4.599 125.415 121.300 -0.806 0.000 2.573 103 W HA 0.700 5.395 4.660 0.060 0.000 0.326 103 W C 0.442 176.604 176.519 -0.595 0.000 1.049 103 W CA -0.932 56.096 57.345 -0.529 0.000 1.220 103 W CB 1.740 30.927 29.460 -0.455 0.000 1.373 103 W HN 0.833 nan 8.180 nan 0.000 0.507 104 G N 1.795 110.586 108.800 -0.014 0.000 2.653 104 G HA2 0.151 4.140 3.960 0.048 0.000 0.265 104 G HA3 0.151 4.140 3.960 0.048 0.000 0.265 104 G C 0.798 175.845 174.900 0.244 0.000 1.237 104 G CA -0.307 44.861 45.100 0.113 0.000 0.946 104 G HN 0.536 nan 8.290 nan 0.000 0.522 105 Q N -0.404 119.524 119.800 0.214 0.000 2.245 105 Q HA 0.231 4.600 4.340 0.048 0.000 0.201 105 Q C 0.890 177.024 176.000 0.223 0.000 0.955 105 Q CA 1.174 57.109 55.803 0.220 0.000 0.870 105 Q CB -0.253 28.568 28.738 0.139 0.000 0.945 105 Q HN 1.848 nan 8.270 nan 0.000 0.461 106 G N 0.662 109.558 108.800 0.160 0.000 2.650 106 G HA2 -0.088 3.900 3.960 0.048 0.000 0.686 106 G HA3 -0.088 3.900 3.960 0.048 0.000 0.686 106 G C -0.692 174.215 174.900 0.012 0.000 1.205 106 G CA -0.342 44.736 45.100 -0.038 0.000 0.781 106 G HN 0.367 nan 8.290 nan 0.000 0.648 107 T N 0.022 114.607 114.554 0.051 0.000 2.887 107 T HA 0.756 5.135 4.350 0.048 0.000 0.288 107 T C -0.018 174.717 174.700 0.059 0.000 1.021 107 T CA -0.487 61.643 62.100 0.050 0.000 1.000 107 T CB 2.100 71.010 68.868 0.070 0.000 1.034 107 T HN 0.792 nan 8.240 nan 0.000 0.467 108 T N 2.939 117.503 114.554 0.016 0.000 2.749 108 T HA 0.500 4.879 4.350 0.048 0.000 0.287 108 T C -0.602 174.111 174.700 0.023 0.000 0.970 108 T CA -0.557 61.558 62.100 0.026 0.000 0.980 108 T CB 0.580 69.426 68.868 -0.037 0.000 0.924 108 T HN 0.447 nan 8.240 nan 0.000 0.456 109 L N 4.133 125.413 121.223 0.094 0.000 2.296 109 L HA 0.581 4.950 4.340 0.048 0.000 0.286 109 L C -0.260 176.638 176.870 0.048 0.000 1.023 109 L CA 0.065 54.918 54.840 0.022 0.000 0.812 109 L CB 1.440 43.464 42.059 -0.059 0.000 1.223 109 L HN 0.542 nan 8.230 nan 0.000 0.421 110 T N 4.699 119.247 114.554 -0.010 0.000 2.770 110 T HA 0.489 4.868 4.350 0.048 0.000 0.283 110 T C -0.584 174.128 174.700 0.020 0.000 0.988 110 T CA -0.377 61.721 62.100 -0.003 0.000 0.957 110 T CB 1.281 70.096 68.868 -0.089 0.000 0.930 110 T HN 0.332 nan 8.240 nan 0.000 0.443 111 V N 3.607 123.551 119.914 0.051 0.000 2.348 111 V HA 0.698 4.847 4.120 0.048 0.000 0.270 111 V C 0.233 176.377 176.094 0.083 0.000 1.037 111 V CA -0.305 62.025 62.300 0.050 0.000 0.872 111 V CB 0.844 32.693 31.823 0.044 0.000 1.002 111 V HN 0.923 nan 8.190 nan 0.000 0.464 112 S N 2.999 118.755 115.700 0.093 0.000 2.542 112 S HA 0.350 4.849 4.470 0.048 0.000 0.276 112 S C 0.503 175.162 174.600 0.098 0.000 1.148 112 S CA -0.314 57.968 58.200 0.137 0.000 0.886 112 S CB 2.237 65.618 63.200 0.301 0.000 1.109 112 S HN 0.559 nan 8.310 nan 0.000 0.458 113 S N 1.895 117.630 115.700 0.058 0.000 2.558 113 S HA 0.361 4.860 4.470 0.048 0.000 0.217 113 S C 0.927 175.535 174.600 0.013 0.000 0.975 113 S CA 0.367 58.583 58.200 0.027 0.000 0.912 113 S CB -0.087 63.113 63.200 0.001 0.000 0.776 113 S HN 0.906 nan 8.310 nan 0.000 0.526 114 A N 1.479 124.303 122.820 0.008 0.000 2.249 114 A HA 0.572 4.920 4.320 0.048 0.000 0.281 114 A C 0.298 177.918 177.584 0.061 0.000 1.127 114 A CA -0.239 51.745 52.037 -0.087 0.000 0.833 114 A CB 0.101 18.829 19.000 -0.453 0.000 1.140 114 A HN 0.221 nan 8.150 nan 0.000 0.502 115 T N 1.456 116.038 114.554 0.046 0.000 2.767 115 T HA 0.403 4.782 4.350 0.048 0.000 0.284 115 T C 0.064 174.957 174.700 0.322 0.000 0.973 115 T CA -0.005 62.189 62.100 0.158 0.000 0.996 115 T CB 0.672 69.612 68.868 0.121 0.000 0.927 115 T HN 0.596 nan 8.240 nan 0.000 0.456 116 T N 4.382 119.133 114.554 0.328 0.000 2.871 116 T HA 0.194 4.572 4.350 0.048 0.000 0.296 116 T C 0.324 175.236 174.700 0.353 0.000 0.998 116 T CA 0.362 62.687 62.100 0.375 0.000 1.162 116 T CB 0.065 69.071 68.868 0.230 0.000 0.947 116 T HN 0.553 nan 8.240 nan 0.000 0.536 117 T N 3.122 117.944 114.554 0.447 0.000 2.841 117 T HA 0.612 4.991 4.350 0.048 0.000 0.285 117 T C 0.144 174.989 174.700 0.242 0.000 0.991 117 T CA -0.709 61.594 62.100 0.338 0.000 0.966 117 T CB 1.507 70.635 68.868 0.433 0.000 0.962 117 T HN 0.723 nan 8.240 nan 0.000 0.438 118 A N 5.128 128.037 122.820 0.149 0.000 2.407 118 A HA 0.629 4.978 4.320 0.048 0.000 0.248 118 A C -2.055 175.514 177.584 -0.025 0.000 1.082 118 A CA -1.181 50.892 52.037 0.060 0.000 0.785 118 A CB -0.281 18.755 19.000 0.059 0.000 1.020 118 A HN 0.553 nan 8.150 nan 0.000 0.489 119 P HA 0.247 nan 4.420 nan 0.000 0.274 119 P C -0.530 176.703 177.300 -0.112 0.000 1.237 119 P CA -0.216 62.837 63.100 -0.077 0.000 0.793 119 P CB 0.980 32.557 31.700 -0.205 0.000 0.977 120 S N 0.129 115.752 115.700 -0.127 0.000 2.489 120 S HA 0.485 4.984 4.470 0.048 0.000 0.291 120 S C -0.216 174.109 174.600 -0.459 0.000 1.151 120 S CA -0.589 57.436 58.200 -0.292 0.000 1.082 120 S CB 0.964 64.026 63.200 -0.231 0.000 1.019 120 S HN 0.223 nan 8.310 nan 0.000 0.492 121 V N 3.692 123.217 119.914 -0.649 0.000 2.588 121 V HA 0.529 4.678 4.120 0.048 0.000 0.304 121 V C -1.632 174.073 176.094 -0.648 0.000 1.042 121 V CA -0.678 61.318 62.300 -0.506 0.000 0.877 121 V CB 1.230 32.879 31.823 -0.291 0.000 0.996 121 V HN 0.830 nan 8.190 nan 0.000 0.425 122 Y N 4.893 125.188 120.300 -0.008 0.000 2.442 122 Y HA 0.581 5.160 4.550 0.048 0.000 0.344 122 Y C -2.404 173.506 175.900 0.018 0.000 0.976 122 Y CA -2.988 55.116 58.100 0.007 0.000 1.040 122 Y CB 2.341 40.809 38.460 0.014 0.000 1.228 122 Y HN 0.418 nan 8.280 nan 0.000 0.451 123 P HA 0.149 nan 4.420 nan 0.000 0.274 123 P C -0.984 176.394 177.300 0.130 0.000 1.231 123 P CA -0.223 62.961 63.100 0.139 0.000 0.790 123 P CB 1.220 33.001 31.700 0.135 0.000 0.951 124 L N 3.352 124.640 121.223 0.108 0.000 2.318 124 L HA 0.351 4.720 4.340 0.048 0.000 0.277 124 L C -0.136 176.740 176.870 0.010 0.000 1.008 124 L CA -0.527 54.352 54.840 0.064 0.000 0.846 124 L CB 1.040 43.137 42.059 0.063 0.000 1.220 124 L HN 0.119 nan 8.230 nan 0.000 0.423 125 V N 4.192 124.120 119.914 0.023 0.000 2.604 125 V HA 0.600 4.749 4.120 0.048 0.000 0.305 125 V C -1.467 174.644 176.094 0.029 0.000 1.043 125 V CA -1.495 60.812 62.300 0.012 0.000 0.888 125 V CB 1.585 33.488 31.823 0.133 0.000 0.995 125 V HN 0.647 nan 8.190 nan 0.000 0.429 134 S N -1.223 114.488 115.700 0.018 0.000 2.425 134 S HA 0.259 4.758 4.470 0.048 0.000 0.225 134 S C 1.314 175.926 174.600 0.019 0.000 1.024 134 S CA 1.367 59.577 58.200 0.017 0.000 0.951 134 S CB -0.210 62.996 63.200 0.010 0.000 0.796 134 S HN 1.847 nan 8.310 nan 0.000 0.498 135 S N -0.084 115.623 115.700 0.011 0.000 2.638 135 S HA 0.790 5.289 4.470 0.048 0.000 0.302 135 S C -0.948 173.654 174.600 0.003 0.000 1.096 135 S CA -0.680 57.522 58.200 0.004 0.000 0.953 135 S CB 1.841 65.030 63.200 -0.017 0.000 1.107 135 S HN 0.547 nan 8.310 nan 0.000 0.503 136 V N 1.075 120.981 119.914 -0.012 0.000 2.709 136 V HA 0.701 4.850 4.120 0.048 0.000 0.308 136 V C -0.975 175.034 176.094 -0.142 0.000 1.062 136 V CA -0.173 62.104 62.300 -0.039 0.000 0.901 136 V CB 2.201 34.049 31.823 0.042 0.000 1.003 136 V HN 1.123 nan 8.190 nan 0.000 0.425 137 T N 8.076 122.533 114.554 -0.162 0.000 2.758 137 T HA 0.658 5.036 4.350 0.048 0.000 0.285 137 T C -0.398 174.134 174.700 -0.280 0.000 0.981 137 T CA -0.110 61.863 62.100 -0.212 0.000 0.965 137 T CB 0.779 69.565 68.868 -0.138 0.000 0.927 137 T HN 0.533 nan 8.240 nan 0.000 0.448 138 L N 1.905 122.898 121.223 -0.384 0.000 2.271 138 L HA 0.998 5.367 4.340 0.048 0.000 0.265 138 L C 0.670 177.396 176.870 -0.240 0.000 1.013 138 L CA -0.957 53.648 54.840 -0.391 0.000 0.820 138 L CB 2.014 43.715 42.059 -0.596 0.000 1.352 138 L HN 0.795 nan 8.230 nan 0.000 0.443 139 G N -0.896 107.908 108.800 0.007 0.000 2.506 139 G HA2 0.553 4.542 3.960 0.048 0.000 0.292 139 G HA3 0.553 4.542 3.960 0.048 0.000 0.292 139 G C -2.155 172.962 174.900 0.362 0.000 1.425 139 G CA -0.406 44.859 45.100 0.276 0.000 0.788 139 G HN 0.629 nan 8.290 nan 0.000 0.490 140 c N -0.621 118.165 118.600 0.309 0.000 2.802 140 c HA 0.786 5.385 4.570 0.048 0.000 0.307 140 c C -0.630 173.519 174.090 0.098 0.000 1.222 140 c CA -0.671 55.729 56.329 0.118 0.000 1.580 140 c CB 1.199 43.674 42.510 -0.058 0.000 2.119 140 c HN 0.827 nan 8.230 nan 0.000 0.479 141 L N 2.903 124.183 121.223 0.095 0.000 2.305 141 L HA 0.800 5.169 4.340 0.048 0.000 0.284 141 L C -0.820 176.093 176.870 0.071 0.000 1.013 141 L CA 0.054 54.962 54.840 0.114 0.000 0.819 141 L CB 1.242 43.403 42.059 0.170 0.000 1.227 141 L HN 0.542 nan 8.230 nan 0.000 0.417 142 V N 5.604 125.563 119.914 0.075 0.000 2.409 142 V HA 0.582 4.731 4.120 0.048 0.000 0.291 142 V C -0.118 176.089 176.094 0.187 0.000 1.020 142 V CA -0.702 61.625 62.300 0.045 0.000 0.848 142 V CB 1.415 33.221 31.823 -0.029 0.000 0.990 142 V HN 0.729 nan 8.190 nan 0.000 0.430 143 K N 2.209 122.707 120.400 0.164 0.000 2.435 143 K HA 0.679 5.028 4.320 0.048 0.000 0.251 143 K C 0.654 177.359 176.600 0.174 0.000 0.954 143 K CA -0.270 56.131 56.287 0.189 0.000 0.820 143 K CB 2.146 34.735 32.500 0.147 0.000 1.292 143 K HN 0.920 nan 8.250 nan 0.000 0.436 144 G N 1.382 110.252 108.800 0.116 0.000 2.137 144 G HA2 -0.262 3.727 3.960 0.048 0.000 0.237 144 G HA3 -0.262 3.727 3.960 0.048 0.000 0.237 144 G C -0.529 174.457 174.900 0.143 0.000 1.002 144 G CA 0.859 45.953 45.100 -0.011 0.000 0.702 144 G HN 0.569 nan 8.290 nan 0.000 0.515 145 Y N -1.660 118.759 120.300 0.197 0.000 2.453 145 Y HA 0.864 5.438 4.550 0.040 0.000 0.326 145 Y C -0.413 175.785 175.900 0.496 0.000 1.186 145 Y CA -2.897 55.286 58.100 0.139 0.000 1.200 145 Y CB 1.356 39.639 38.460 -0.296 0.000 1.247 145 Y HN 0.406 nan 8.280 nan 0.000 0.482 146 F N 3.799 123.988 119.950 0.399 0.000 2.650 146 F HA 0.611 5.170 4.527 0.054 0.000 0.310 146 F C -2.943 173.135 175.800 0.462 0.000 1.112 146 F CA -2.266 55.973 58.000 0.399 0.000 0.986 146 F CB 2.275 41.400 39.000 0.208 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.440 147 P HA 0.227 nan 4.420 nan 0.000 0.317 147 P C -0.990 176.203 177.300 -0.178 0.000 1.307 147 P CA -0.230 62.348 63.100 -0.871 0.000 0.749 147 P CB 0.960 32.094 31.700 -0.942 0.000 1.377 148 E N 0.115 120.045 120.200 -0.449 0.000 2.408 148 E HA 0.181 4.560 4.350 0.048 0.000 0.259 148 E C -1.781 174.735 176.600 -0.141 0.000 1.110 148 E CA -1.049 55.173 56.400 -0.296 0.000 0.929 148 E CB -0.420 28.997 29.700 -0.471 0.000 0.971 148 E HN 0.444 nan 8.360 nan 0.000 0.438 149 P HA 0.323 nan 4.420 nan 0.000 0.292 149 P C -0.945 176.365 177.300 0.016 0.000 1.304 149 P CA -0.609 62.476 63.100 -0.025 0.000 0.848 149 P CB 1.149 32.819 31.700 -0.049 0.000 1.260 150 V N 0.059 119.925 119.914 -0.080 0.000 2.628 150 V HA 0.492 4.640 4.120 0.048 0.000 0.306 150 V C 0.315 176.330 176.094 -0.133 0.000 1.045 150 V CA -0.336 61.828 62.300 -0.228 0.000 0.905 150 V CB 1.855 33.273 31.823 -0.675 0.000 0.997 150 V HN 0.850 nan 8.190 nan 0.000 0.436 151 T N 1.880 116.359 114.554 -0.125 0.000 2.859 151 T HA 0.788 5.167 4.350 0.048 0.000 0.281 151 T C -0.854 173.762 174.700 -0.140 0.000 1.005 151 T CA -0.664 61.378 62.100 -0.096 0.000 1.025 151 T CB 1.648 70.474 68.868 -0.069 0.000 0.977 151 T HN 0.338 nan 8.240 nan 0.000 0.458 152 V N 3.108 122.946 119.914 -0.126 0.000 2.483 152 V HA 0.538 4.687 4.120 0.048 0.000 0.297 152 V C -0.123 175.851 176.094 -0.200 0.000 1.027 152 V CA -0.832 61.341 62.300 -0.211 0.000 0.855 152 V CB 1.470 33.176 31.823 -0.196 0.000 0.995 152 V HN 0.929 nan 8.190 nan 0.000 0.424 153 K N 2.931 123.157 120.400 -0.291 0.000 2.295 153 K HA 0.658 5.007 4.320 0.048 0.000 0.239 153 K C -1.657 174.698 176.600 -0.408 0.000 0.991 153 K CA -0.621 55.552 56.287 -0.189 0.000 0.845 153 K CB 2.392 34.840 32.500 -0.085 0.000 1.197 153 K HN 0.541 nan 8.250 nan 0.000 0.441 154 W N 1.075 122.365 121.300 -0.017 0.000 2.600 154 W HA 0.274 4.959 4.660 0.041 0.000 0.325 154 W C -0.334 176.207 176.519 0.037 0.000 1.034 154 W CA -0.363 56.977 57.345 -0.008 0.000 1.226 154 W CB 1.168 30.625 29.460 -0.006 0.000 1.379 154 W HN 0.613 nan 8.180 nan 0.000 0.466 155 N N 3.096 121.950 118.700 0.256 0.000 2.714 155 N HA -0.294 4.475 4.740 0.048 0.000 0.252 155 N C -0.599 175.139 175.510 0.380 0.000 1.014 155 N CA 1.396 54.621 53.050 0.292 0.000 0.735 155 N CB -1.918 36.727 38.487 0.265 0.000 0.924 155 N HN 0.695 nan 8.380 nan 0.000 0.540 156 Y N -3.163 117.161 120.300 0.039 0.000 4.604 156 Y HA -0.250 4.329 4.550 0.048 0.000 0.230 156 Y C 1.680 177.601 175.900 0.034 0.000 1.066 156 Y CA 1.966 60.077 58.100 0.018 0.000 1.990 156 Y CB -1.550 36.921 38.460 0.019 0.000 1.619 156 Y HN 0.621 nan 8.280 nan 0.000 0.649 157 G N -2.065 106.840 108.800 0.176 0.000 2.238 157 G HA2 -0.133 3.856 3.960 0.048 0.000 0.217 157 G HA3 -0.133 3.856 3.960 0.048 0.000 0.217 157 G C 1.192 176.178 174.900 0.143 0.000 0.996 157 G CA 0.661 45.847 45.100 0.144 0.000 0.632 157 G HN 1.314 nan 8.290 nan 0.000 0.503 158 A N -0.350 122.563 122.820 0.155 0.000 1.940 158 A HA 0.371 4.720 4.320 0.048 0.000 0.219 158 A C 1.450 179.104 177.584 0.116 0.000 1.176 158 A CA 1.780 53.889 52.037 0.120 0.000 0.631 158 A CB -0.147 18.920 19.000 0.113 0.000 0.814 158 A HN 1.293 nan 8.150 nan 0.000 0.446 159 L N 1.359 122.674 121.223 0.154 0.000 2.334 159 L HA 0.280 4.649 4.340 0.048 0.000 0.286 159 L C 1.172 178.114 176.870 0.120 0.000 1.108 159 L CA 0.764 55.680 54.840 0.127 0.000 0.875 159 L CB 0.519 42.670 42.059 0.154 0.000 1.246 159 L HN 0.327 nan 8.230 nan 0.000 0.439 160 S N 0.520 116.263 115.700 0.072 0.000 2.641 160 S HA 0.146 4.645 4.470 0.048 0.000 0.239 160 S C 0.737 175.351 174.600 0.024 0.000 1.081 160 S CA 0.303 58.542 58.200 0.065 0.000 0.904 160 S CB -0.292 62.945 63.200 0.061 0.000 0.803 160 S HN 0.636 nan 8.310 nan 0.000 0.510 161 S N 0.979 116.683 115.700 0.006 0.000 2.564 161 S HA 0.536 5.035 4.470 0.048 0.000 0.278 161 S C 1.275 175.846 174.600 -0.049 0.000 1.333 161 S CA 0.227 58.419 58.200 -0.014 0.000 1.048 161 S CB 0.317 63.511 63.200 -0.010 0.000 0.900 161 S HN 1.765 nan 8.310 nan 0.000 0.505 162 G N 1.134 109.900 108.800 -0.055 0.000 2.179 162 G HA2 -0.232 3.756 3.960 0.048 0.000 0.260 162 G HA3 -0.232 3.756 3.960 0.048 0.000 0.260 162 G C 0.045 174.867 174.900 -0.130 0.000 0.977 162 G CA 0.008 45.053 45.100 -0.092 0.000 0.641 162 G HN 1.164 nan 8.290 nan 0.000 0.533 163 V N 1.985 121.840 119.914 -0.099 0.000 2.583 163 V HA 0.635 4.784 4.120 0.048 0.000 0.287 163 V C 0.435 176.515 176.094 -0.024 0.000 1.051 163 V CA -0.273 61.970 62.300 -0.095 0.000 1.010 163 V CB 1.413 33.251 31.823 0.024 0.000 0.988 163 V HN 0.322 nan 8.190 nan 0.000 0.478 164 R N 2.850 123.345 120.500 -0.008 0.000 2.502 164 R HA 0.478 4.847 4.340 0.048 0.000 0.298 164 R C -0.968 175.377 176.300 0.075 0.000 1.018 164 R CA -0.414 55.700 56.100 0.024 0.000 0.899 164 R CB 1.885 32.183 30.300 -0.004 0.000 1.181 164 R HN 0.667 nan 8.270 nan 0.000 0.444 165 T N 2.541 117.148 114.554 0.087 0.000 2.833 165 T HA 0.253 4.632 4.350 0.048 0.000 0.297 165 T C 0.662 175.410 174.700 0.079 0.000 1.015 165 T CA -0.639 61.524 62.100 0.104 0.000 0.963 165 T CB 1.508 70.445 68.868 0.114 0.000 0.955 165 T HN 0.367 nan 8.240 nan 0.000 0.449 166 V N 2.143 122.105 119.914 0.080 0.000 3.185 166 V HA 0.594 4.742 4.120 0.048 0.000 0.305 166 V C 0.806 176.948 176.094 0.080 0.000 1.090 166 V CA -0.970 61.373 62.300 0.072 0.000 1.107 166 V CB 0.487 32.352 31.823 0.070 0.000 1.061 166 V HN 0.931 nan 8.190 nan 0.000 0.480 167 S N 2.058 117.804 115.700 0.075 0.000 2.585 167 S HA 0.352 4.851 4.470 0.048 0.000 0.273 167 S C 0.372 175.040 174.600 0.113 0.000 1.339 167 S CA 0.005 58.256 58.200 0.085 0.000 1.028 167 S CB 0.641 63.885 63.200 0.073 0.000 0.906 167 S HN 1.900 nan 8.310 nan 0.000 0.528 168 S N 1.201 116.985 115.700 0.141 0.000 2.576 168 S HA 0.486 4.985 4.470 0.048 0.000 0.276 168 S C -0.198 174.527 174.600 0.209 0.000 1.339 168 S CA -0.800 57.524 58.200 0.206 0.000 1.039 168 S CB 0.328 63.671 63.200 0.239 0.000 0.902 168 S HN 0.752 nan 8.310 nan 0.000 0.516 169 V N 3.010 123.043 119.914 0.198 0.000 2.555 169 V HA 0.536 4.684 4.120 0.048 0.000 0.302 169 V C -0.401 175.717 176.094 0.040 0.000 1.038 169 V CA -0.918 61.453 62.300 0.118 0.000 0.887 169 V CB 1.476 33.340 31.823 0.069 0.000 0.991 169 V HN 0.913 nan 8.190 nan 0.000 0.434 170 L N 4.206 125.375 121.223 -0.090 0.000 2.296 170 L HA 0.700 5.069 4.340 0.048 0.000 0.286 170 L C -0.494 176.241 176.870 -0.224 0.000 1.023 170 L CA 0.418 55.018 54.840 -0.399 0.000 0.812 170 L CB 1.350 43.122 42.059 -0.479 0.000 1.223 170 L HN 0.850 nan 8.230 nan 0.000 0.421 171 Q N 3.202 122.872 119.800 -0.216 0.000 2.281 171 Q HA 0.381 4.750 4.340 0.048 0.000 0.263 171 Q C -0.562 175.385 176.000 -0.089 0.000 0.989 171 Q CA -0.232 55.503 55.803 -0.113 0.000 0.852 171 Q CB 1.747 30.456 28.738 -0.048 0.000 1.337 171 Q HN 0.806 nan 8.270 nan 0.000 0.418 172 S N 2.525 118.169 115.700 -0.093 0.000 3.614 172 S HA -0.235 4.264 4.470 0.048 0.000 0.360 172 S C 0.818 175.321 174.600 -0.162 0.000 1.023 172 S CA 1.265 59.422 58.200 -0.071 0.000 1.114 172 S CB -1.811 61.399 63.200 0.017 0.000 0.907 172 S HN 1.515 nan 8.310 nan 0.000 0.470 173 G N -1.305 107.282 108.800 -0.355 0.000 2.176 173 G HA2 -0.279 3.710 3.960 0.048 0.000 0.253 173 G HA3 -0.279 3.710 3.960 0.048 0.000 0.253 173 G C -0.146 174.117 174.900 -1.062 0.000 0.979 173 G CA 0.329 44.990 45.100 -0.732 0.000 0.641 173 G HN 0.750 nan 8.290 nan 0.000 0.530 174 F N -1.006 118.790 119.950 -0.256 0.000 2.599 174 F HA 0.763 5.318 4.527 0.047 0.000 0.311 174 F C -0.026 175.540 175.800 -0.391 0.000 1.076 174 F CA -1.579 56.306 58.000 -0.191 0.000 0.937 174 F CB 1.280 40.221 39.000 -0.099 0.000 1.282 174 F HN -0.014 nan 8.300 nan 0.000 0.460 175 Y N 0.421 120.621 120.300 -0.167 0.000 2.457 175 Y HA 0.643 5.226 4.550 0.055 0.000 0.333 175 Y C 0.189 175.827 175.900 -0.436 0.000 1.119 175 Y CA -0.561 57.263 58.100 -0.459 0.000 1.143 175 Y CB 2.154 40.015 38.460 -0.999 0.000 1.230 175 Y HN 0.558 nan 8.280 nan 0.000 0.469 176 S N 2.469 118.193 115.700 0.039 0.000 2.556 176 S HA 0.890 5.389 4.470 0.048 0.000 0.271 176 S C -1.540 173.218 174.600 0.264 0.000 1.135 176 S CA -0.789 57.535 58.200 0.206 0.000 0.858 176 S CB 1.961 65.243 63.200 0.136 0.000 1.114 176 S HN 0.744 nan 8.310 nan 0.000 0.468 177 L N -1.475 119.916 121.223 0.280 0.000 2.630 177 L HA 1.020 5.389 4.340 0.048 0.000 0.258 177 L C -0.944 176.013 176.870 0.146 0.000 1.072 177 L CA -0.602 54.355 54.840 0.196 0.000 0.885 177 L CB 1.369 43.548 42.059 0.202 0.000 1.502 177 L HN 1.099 nan 8.230 nan 0.000 0.406 178 S N -0.635 115.138 115.700 0.122 0.000 2.548 178 S HA 0.831 5.330 4.470 0.048 0.000 0.276 178 S C -0.944 173.733 174.600 0.129 0.000 1.129 178 S CA -0.354 57.916 58.200 0.116 0.000 0.931 178 S CB 1.488 64.752 63.200 0.106 0.000 1.068 178 S HN 1.042 nan 8.310 nan 0.000 0.480 179 S N 1.770 117.576 115.700 0.177 0.000 2.482 179 S HA 0.829 5.328 4.470 0.048 0.000 0.303 179 S C -1.320 173.491 174.600 0.352 0.000 1.091 179 S CA -0.641 57.724 58.200 0.275 0.000 1.057 179 S CB 0.296 63.711 63.200 0.358 0.000 1.031 179 S HN 0.668 nan 8.310 nan 0.000 0.485 180 L N 3.880 125.207 121.223 0.173 0.000 2.401 180 L HA 0.705 5.073 4.340 0.048 0.000 0.266 180 L C -0.904 175.771 176.870 -0.326 0.000 0.991 180 L CA -0.841 53.967 54.840 -0.053 0.000 0.818 180 L CB 2.209 44.236 42.059 -0.053 0.000 1.321 180 L HN 0.480 nan 8.230 nan 0.000 0.413 181 V N -1.572 117.941 119.914 -0.667 0.000 2.604 181 V HA 0.749 4.898 4.120 0.048 0.000 0.305 181 V C -0.165 175.665 176.094 -0.440 0.000 1.043 181 V CA -0.484 61.414 62.300 -0.669 0.000 0.888 181 V CB 1.480 32.685 31.823 -1.030 0.000 0.995 181 V HN 0.726 nan 8.190 nan 0.000 0.429 182 T N 3.307 117.688 114.554 -0.288 0.000 2.867 182 T HA 0.749 5.128 4.350 0.048 0.000 0.282 182 T C -0.606 173.992 174.700 -0.170 0.000 1.000 182 T CA -0.399 61.579 62.100 -0.203 0.000 1.042 182 T CB 1.706 70.494 68.868 -0.133 0.000 0.973 182 T HN 0.688 nan 8.240 nan 0.000 0.465 183 V N 4.961 124.796 119.914 -0.131 0.000 2.891 183 V HA 0.426 4.575 4.120 0.048 0.000 0.304 183 V C -2.450 173.630 176.094 -0.023 0.000 1.171 183 V CA -2.182 60.068 62.300 -0.083 0.000 0.943 183 V CB 2.859 34.614 31.823 -0.113 0.000 1.037 183 V HN 0.687 nan 8.190 nan 0.000 0.427 184 P HA 0.083 nan 4.420 nan 0.000 0.267 184 P C 0.808 178.146 177.300 0.063 0.000 1.205 184 P CA 0.262 63.377 63.100 0.025 0.000 0.765 184 P CB 0.861 32.575 31.700 0.023 0.000 0.828 185 S N 1.631 117.370 115.700 0.066 0.000 2.469 185 S HA -0.158 4.341 4.470 0.048 0.000 0.238 185 S C 1.750 176.407 174.600 0.094 0.000 0.998 185 S CA 1.300 59.562 58.200 0.104 0.000 0.957 185 S CB -1.253 61.996 63.200 0.081 0.000 0.764 185 S HN 0.557 nan 8.310 nan 0.000 0.514 186 S N 2.053 117.790 115.700 0.063 0.000 2.423 186 S HA -0.121 4.378 4.470 0.048 0.000 0.231 186 S C 1.930 176.564 174.600 0.056 0.000 1.014 186 S CA 1.244 59.472 58.200 0.046 0.000 0.965 186 S CB -1.384 61.834 63.200 0.031 0.000 0.785 186 S HN 0.823 nan 8.310 nan 0.000 0.495 187 T N -4.056 110.552 114.554 0.089 0.000 3.054 187 T HA 0.162 4.541 4.350 0.048 0.000 0.259 187 T C -0.039 174.771 174.700 0.184 0.000 1.092 187 T CA -0.160 62.006 62.100 0.110 0.000 1.121 187 T CB -0.338 68.593 68.868 0.105 0.000 0.912 187 T HN 0.580 nan 8.240 nan 0.000 0.489 188 W N 2.468 123.769 121.300 0.001 0.000 2.883 188 W HA 0.514 5.205 4.660 0.052 0.000 0.335 188 W C -2.514 174.009 176.519 0.007 0.000 1.083 188 W CA -2.346 55.003 57.345 0.007 0.000 1.233 188 W CB 2.210 31.670 29.460 0.001 0.000 1.412 188 W HN -0.223 nan 8.180 nan 0.000 0.490 189 P HA -0.012 nan 4.420 nan 0.000 0.257 189 P C 1.018 177.973 177.300 -0.575 0.000 1.281 189 P CA 0.725 62.995 63.100 -1.383 0.000 0.826 189 P CB 0.249 31.087 31.700 -1.437 0.000 1.237 190 S N -1.003 114.540 115.700 -0.262 0.000 2.359 190 S HA -0.142 4.357 4.470 0.048 0.000 0.223 190 S C 1.261 175.815 174.600 -0.076 0.000 1.039 190 S CA 0.903 59.026 58.200 -0.129 0.000 1.042 190 S CB -0.855 62.311 63.200 -0.056 0.000 0.915 190 S HN 0.146 nan 8.310 nan 0.000 0.439 191 Q N 1.419 121.215 119.800 -0.008 0.000 2.205 191 Q HA 0.444 4.813 4.340 0.048 0.000 0.249 191 Q C -0.539 175.533 176.000 0.120 0.000 0.948 191 Q CA -0.041 55.796 55.803 0.057 0.000 0.895 191 Q CB 1.182 29.973 28.738 0.088 0.000 1.249 191 Q HN 0.301 nan 8.270 nan 0.000 0.458 192 T N 0.952 115.583 114.554 0.128 0.000 2.901 192 T HA 0.347 4.726 4.350 0.048 0.000 0.301 192 T C -0.196 174.654 174.700 0.250 0.000 1.012 192 T CA -0.227 61.980 62.100 0.177 0.000 1.135 192 T CB 0.363 69.312 68.868 0.134 0.000 0.936 192 T HN 0.217 nan 8.240 nan 0.000 0.539 193 V N 4.848 124.960 119.914 0.330 0.000 2.577 193 V HA 0.566 4.715 4.120 0.048 0.000 0.303 193 V C -0.362 175.925 176.094 0.322 0.000 1.042 193 V CA -0.753 61.742 62.300 0.326 0.000 0.872 193 V CB 1.826 33.822 31.823 0.289 0.000 0.998 193 V HN 0.780 nan 8.190 nan 0.000 0.423 194 I N 4.067 124.818 120.570 0.303 0.000 2.647 194 I HA 0.573 4.772 4.170 0.048 0.000 0.295 194 I C -0.454 175.650 176.117 -0.021 0.000 1.078 194 I CA -0.494 60.890 61.300 0.140 0.000 1.048 194 I CB 2.164 40.215 38.000 0.084 0.000 1.239 194 I HN 0.842 nan 8.210 nan 0.000 0.421 195 c N 3.515 121.903 118.600 -0.354 0.000 2.298 195 c HA 0.639 5.237 4.570 0.048 0.000 0.323 195 c C -0.716 173.033 174.090 -0.568 0.000 1.284 195 c CA -0.770 55.034 56.329 -0.876 0.000 1.577 195 c CB -0.125 41.441 42.510 -1.574 0.000 2.249 195 c HN 0.746 nan 8.230 nan 0.000 0.497 196 N N 2.915 121.283 118.700 -0.552 0.000 2.426 196 N HA 0.549 5.318 4.740 0.048 0.000 0.257 196 N C -0.790 174.502 175.510 -0.364 0.000 1.002 196 N CA -0.309 52.478 53.050 -0.438 0.000 0.942 196 N CB 1.724 39.924 38.487 -0.478 0.000 1.112 196 N HN 0.657 nan 8.380 nan 0.000 0.499 197 V N 1.271 121.006 119.914 -0.298 0.000 2.384 197 V HA 0.771 4.919 4.120 0.048 0.000 0.287 197 V C -0.118 175.863 176.094 -0.190 0.000 1.020 197 V CA -0.858 61.291 62.300 -0.251 0.000 0.850 197 V CB 1.137 32.809 31.823 -0.252 0.000 0.987 197 V HN 0.754 nan 8.190 nan 0.000 0.436 198 A N 3.499 126.222 122.820 -0.161 0.000 2.331 198 A HA 0.663 5.011 4.320 0.048 0.000 0.320 198 A C -0.538 176.998 177.584 -0.079 0.000 1.138 198 A CA -0.494 51.478 52.037 -0.108 0.000 0.790 198 A CB 0.701 19.645 19.000 -0.093 0.000 1.206 198 A HN 0.967 nan 8.150 nan 0.000 0.470 199 H N 4.554 123.525 119.070 -0.165 0.000 2.645 199 H HA 0.281 4.863 4.556 0.044 0.000 0.257 199 H C -2.231 173.042 175.328 -0.093 0.000 1.269 199 H CA -1.908 54.043 56.048 -0.162 0.000 1.409 199 H CB 1.452 31.116 29.762 -0.164 0.000 1.434 199 H HN 0.382 nan 8.280 nan 0.000 0.505 200 P HA -0.142 nan 4.420 nan 0.000 0.216 200 P C 1.385 178.516 177.300 -0.283 0.000 1.150 200 P CA 1.567 64.540 63.100 -0.211 0.000 0.837 200 P CB 0.219 31.826 31.700 -0.155 0.000 0.786 201 A N -0.040 122.479 122.820 -0.502 0.000 1.972 201 A HA -0.147 4.201 4.320 0.048 0.000 0.219 201 A C 2.126 179.584 177.584 -0.210 0.000 1.169 201 A CA 2.154 53.976 52.037 -0.359 0.000 0.635 201 A CB -1.278 17.489 19.000 -0.389 0.000 0.810 201 A HN 0.364 nan 8.150 nan 0.000 0.446 202 S N -2.250 113.329 115.700 -0.201 0.000 2.540 202 S HA 0.209 4.707 4.470 0.048 0.000 0.218 202 S C 0.421 175.028 174.600 0.011 0.000 0.977 202 S CA 0.237 58.455 58.200 0.030 0.000 0.918 202 S CB 0.138 63.484 63.200 0.243 0.000 0.806 202 S HN 0.356 nan 8.310 nan 0.000 0.496 203 K N 1.291 121.665 120.400 -0.044 0.000 3.071 203 K HA -0.110 4.239 4.320 0.048 0.000 0.265 203 K C -0.736 175.859 176.600 -0.008 0.000 1.060 203 K CA 0.859 57.129 56.287 -0.029 0.000 0.767 203 K CB -2.953 29.536 32.500 -0.019 0.000 1.241 203 K HN 0.580 nan 8.250 nan 0.000 0.486 204 T N 1.690 116.250 114.554 0.011 0.000 2.780 204 T HA 0.291 4.670 4.350 0.048 0.000 0.294 204 T C 0.113 174.797 174.700 -0.027 0.000 0.949 204 T CA -0.394 61.711 62.100 0.009 0.000 1.074 204 T CB 1.444 70.340 68.868 0.045 0.000 0.910 204 T HN 0.002 nan 8.240 nan 0.000 0.501 205 E N 3.410 123.584 120.200 -0.043 0.000 2.373 205 E HA 0.350 4.729 4.350 0.048 0.000 0.251 205 E C -1.003 175.548 176.600 -0.082 0.000 0.923 205 E CA -0.537 55.822 56.400 -0.067 0.000 0.798 205 E CB 1.459 31.131 29.700 -0.048 0.000 1.303 205 E HN 0.537 nan 8.360 nan 0.000 0.412 206 L N -0.047 121.105 121.223 -0.118 0.000 2.309 206 L HA 0.767 5.136 4.340 0.048 0.000 0.261 206 L C -0.664 176.102 176.870 -0.174 0.000 1.021 206 L CA -0.887 53.878 54.840 -0.125 0.000 0.823 206 L CB 1.609 43.597 42.059 -0.118 0.000 1.366 206 L HN 0.275 nan 8.230 nan 0.000 0.423 207 I N 0.883 121.362 120.570 -0.152 0.000 2.533 207 I HA 0.507 4.705 4.170 0.048 0.000 0.290 207 I C -0.793 175.248 176.117 -0.127 0.000 1.056 207 I CA -0.574 60.620 61.300 -0.177 0.000 1.057 207 I CB 2.140 40.048 38.000 -0.154 0.000 1.240 207 I HN 0.580 nan 8.210 nan 0.000 0.423 208 K N 5.163 125.476 120.400 -0.144 0.000 2.358 208 K HA 0.490 4.839 4.320 0.048 0.000 0.260 208 K C -1.000 175.590 176.600 -0.017 0.000 0.956 208 K CA -0.746 55.495 56.287 -0.076 0.000 0.834 208 K CB 0.940 33.388 32.500 -0.088 0.000 1.102 208 K HN 0.320 nan 8.250 nan 0.000 0.431 209 R N 3.510 124.035 120.500 0.041 0.000 2.347 209 R HA 0.262 4.630 4.340 0.048 0.000 0.304 209 R C -0.144 176.253 176.300 0.162 0.000 1.072 209 R CA -0.331 55.834 56.100 0.108 0.000 0.980 209 R CB 0.008 30.371 30.300 0.105 0.000 0.986 209 R HN 0.358 nan 8.270 nan 0.000 0.448 210 I N 2.338 123.056 120.570 0.245 0.000 2.312 210 I HA 0.321 4.520 4.170 0.048 0.000 0.291 210 I C 0.084 176.511 176.117 0.516 0.000 1.031 210 I CA -0.417 61.069 61.300 0.310 0.000 1.293 210 I CB 0.438 38.581 38.000 0.239 0.000 1.403 210 I HN 0.653 nan 8.210 nan 0.000 0.484 211 E N 6.854 127.320 120.200 0.443 0.000 2.340 211 E HA 0.504 4.883 4.350 0.048 0.000 0.273 211 E C -1.850 174.955 176.600 0.342 0.000 0.891 211 E CA -1.211 55.397 56.400 0.347 0.000 0.757 211 E CB 2.444 32.244 29.700 0.166 0.000 1.231 211 E HN 0.245 nan 8.360 nan 0.000 0.439 212 P HA 0.047 nan 4.420 nan 0.000 0.214 212 P C -0.250 177.115 177.300 0.108 0.000 1.162 212 P CA 1.206 64.394 63.100 0.145 0.000 0.879 212 P CB 0.240 31.903 31.700 -0.061 0.000 0.786 213 R N 0.000 120.535 120.500 0.059 0.000 2.786 213 R HA 0.000 4.369 4.340 0.048 0.000 0.208 213 R CA 0.000 nan 56.100 nan 0.000 0.921 213 R CB 0.000 nan 30.300 nan 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535